First Principles Calculations of Optical Properties of Cu3N and Cu4N

Abstract:

Article Preview

First-principles calculations were performed to study the electronic and optical properties of Cu3N and Cu4N. The calculated density of states show that Cu3N is a semiconductor with a 0.5ev gap while Cu4N is metallic. The dielectric functions, absorption coefficients, refractive coefficients and extinction coefficients of Cu3N and Cu4N were obtained and compared with some experiment results. It shows the calculated results agree well with the experimental values.